Manganese-doped nanocages (B_(38)N_(38) and C_(76)) and titanium-doped nanocages (C_(48) and B_(24)N_(24)) as effective catalysts to oxidize the NO_2 and ClO molecules

摘要

The potential of Mn-doped nanocages and Ti-doped nanocages as catalysts to oxidize the NO2 and ClO molecules are examined through theoretical methods. The NO2 oxidation on Mn-doped C-76 and Mn-doped B38N38 and ClO oxidation on Ti-doped C-48 and Ti-doped B24N24 are investigated. Results showed that NO2 and ClO are oxidized through LH and ER paths on nanocage surfaces. Results showed that Mn-surface-O-NO2-O* and Ti-surface-O-ClO-O* in ER path are more stable than LH path ca 1.4 and 1.8 kcal/mol. Results demonstrated that in LH path one NO3 and ClO2 molecules are released, while in ER path two NO3 and ClO2 molecules are separated. Results displayed that E-r of NO3 and ClO2 releasing through ER path are higher than LH path ca -22.4 and -24.2 kcal/mol, respectively. Results showed that E-a of NO3 and ClO2 releasing through ER path are lower than LH path ca 2.8 and 3.7 kcal/mol, respectively. Finally, Mn-doped nanocages and Ti-doped nanocages as effective catalysts are proposed to oxidize the NO2 and ClO molecules.